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MMsINC code: MMs03043302

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1cc(c2[nH]c(-c3ccccc3)c(c2c1)CCCC[NH3+])C

InChI:

InChI=1/C20H24N2O/c1-14-12-16(23-2)13-18-17(10-6-7-11-21)20(22-19(14)18)15-8-4-3-5-9-15/h3-5,8-9,12-13,22H,6-7,10-11,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2635 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.38635	SlogP: 3.71649	Reactive groups: 0

Topological Properties
Globularity: 0.0840213	Sterimol/B1: 2.59984	Sterimol/B2: 3.94939	Sterimol/B3: 4.60963
Sterimol/B4: 8.08213	Sterimol/L: 14.3553

Surface and Volume Properties
Accessible surface: 623.614	Positive charged surface: 463.914	Negative charged surface: 154.424	Volume: 332.625
Hydrophobic surface: 518.809	Hydrophilic surface: 104.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03043301
PUBCHEM-ZINC03689870